2022 Drugs Metabolic Stability Pharmaceuticals 
Metabolite Tales Blog
MAY 12, 2023
Breaking C-F bonds in drugs – metabolism mediated release of fluorine By Samuel Coe and Julia Shanu-Wilson Lenacapavir, recently approved for multi-drug resistant HIV-1 infection, contains 10 fluorine atoms. Increasingly used in drug design, some drug structures are now bristling with fluorine atoms.
Drug Target Review
SEPTEMBER 20, 2023
“AI will not replace drug discovery scientists, but drug discovery scientists who use AI will replace those who don’t” – comment during EFMC meeting 2018 Progressing a drug molecule from concept to commercialisation typically takes 10-15 years and has high associated costs of up to $2 billion per launched drug, if all failures are factored in.
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Practical Cheminformatics
AUGUST 3, 2023
Most papers describing new methods for machine learning (ML) in drug discovery report some sort of benchmark comparing their algorithm and/or molecular representation with the current state of the art. Most pharmaceutical compounds tend to have solubilities somewhere between 1 and 500 µM. We want to design drugs that are safe.
Practical Cheminformatics
JANUARY 2, 2024
Review articles 2023 was a bit of a mixed bag for AI in drug discovery. 2022 saw the emergence of deep learning (DL) methods for docking. Benchmarking Generated Poses: How Rational is Structure-based Drug Design with Generative Models [link] 1.4 How accurately can one predict drug binding modes using AlphaFold models?
Metabolite Tales Blog
MARCH 1, 2023
2 Figure 1 Not only does the carboxylic acid moiety of the infamous drug zomepirac undergo conjugation to an unstable acyl glucuronide, the pyrrole undergoes oxidative metabolism to an epoxide intermediate that can be trapped by glutathione (Figure 2). 2a Figure 2 Also reported are more complex “per-oxidative” oxidations.
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